ACCESSION: MSBNK-RIKEN-PR303930
RECORD_TITLE: Etoposide; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Etoposide
CH$COMPOUND_CLASS: Podophyllotoxins
CH$FORMULA: C₂₉H₃₂O₁₃
CH$EXACT_MASS: 588.562
CH$SMILES: COC1=CC(=CC(OC)=C1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)C2=CC3=C(OCO3)C=C12
CH$IUPAC: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
CH$LINK: INCHIKEY VJJPUSNTGOMMGY-MRVIYFEKSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.401
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 589.1915675

PK$SPLASH: splash10-000i-0930000000-4cf70dc8c16d90c66c9a
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  93.03446 10.0 10
  95.04927 8.0 8
  115.05296 86.0 86
  117.07128 17.0 17
  127.02969 5.0 5
  127.04134 8.0 8
  128.05783 14.0 14
  129.06956 19.0 19
  143.0498 140.0 140
  144.05037 13.0 13
  145.05869 7.0 7
  153.0575 6.0 6
  155.03871 7.0 7
  155.04814 7.0 7
  156.04253 10.0 10
  167.06068 6.0 6
  171.04025 11.0 11
  171.04715 23.0 23
  173.05434 70.0 70
  173.06335 53.0 53
  174.06203 7.0 7
  175.06567 13.0 13
  182.07271 5.0 5
  185.03914 15.0 15
  185.06046 1000.0 999
  186.06238 125.0 125
  187.06061 7.0 7
  187.19873 5.0 5
  189.08151 10.0 10
  199.03795 46.0 46
  200.03453 7.0 7
  200.04408 15.0 15
  201.04922 6.0 6
  201.06055 20.0 20
  203.08366 6.0 6
  212.05882 5.0 5
  213.04926 6.0 6
  219.07085 9.0 9
  227.03702 7.0 7
  227.04437 7.0 7
  228.03668 7.0 7
  229.04857 471.0 471
  230.05357 72.0 72
  231.06183 8.0 8
  239.07472 22.0 22
  239.5733 5.0 5
  248.06802 16.0 16
  251.06454 8.0 8
  262.0733 9.0 9
  263.06583 8.0 8
  264.07703 8.0 8
  275.0658 13.0 13
  276.0715 6.0 6
  290.05588 8.0 8
  291.06387 6.0 6
  305.0694 7.0 7
  307.05725 5.0 5
  309.09671 7.0 7
  321.05396 7.0 7
  495.08423 5.0 5
  496.60449 7.0 7
//